ID: ALA4787017

Max Phase: Preclinical

Molecular Formula: C33H32F3N7O3

Molecular Weight: 631.66

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccc(O)cc2)nc2c1cnn2C

Standard InChI:  InChI=1S/C33H32F3N7O3/c1-20-4-5-22(31(45)38-24-9-6-23(27(17-24)33(34,35)36)19-43-14-12-41(2)13-15-43)16-28(20)46-32-26-18-37-42(3)30(26)39-29(40-32)21-7-10-25(44)11-8-21/h4-11,16-18,44H,12-15,19H2,1-3H3,(H,38,45)

Standard InChI Key:  YOILPJHMIQLKOZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 631.66

Molecular Weight (Monoisotopic): 631.2519

AlogP: 5.86

#Rotatable Bonds: 7

Polar Surface Area: 108.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.19

CX Basic pKa: 7.59

CX LogP: 6.01

CX LogD: 5.76

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: -1.70

References

1. Li X,Su J,Yang Y,Lian W,Deng Z,Yang Z,Chen G,Zhang B,Dong C,Liu X,Li L,Wang Z,Hu Z,Xu Q,Deng X.  (2020)  Discovery of 4-methyl-N-(4-((4-methylpiperazin- 1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-((6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-oxy)benzamide as a potent inhibitor of RET and its gatekeeper mutant.,  207  [PMID:32882611] [10.1016/j.ejmech.2020.112755]

Source

Source(1):

• Scientific Literature